GENERAL INFO

Title: 000289377
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183434
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18O2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -693.846797243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6491 -1.8137 0.5574 2.0054

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6173 -95.0422 -98.2055 1.5332 -2.7284 4.1034

JOB |

Energies

Energy Value Units
SCF Done: -693.846794831 Eh
Zero-point correction 0.287191 Eh
Thermal correction to Energy 0.302478 Eh
Thermal correction to Enthalpy 0.303422 Eh
Thermal correction to Gibbs Free Energy 0.242092 Eh
Sum of electronic and zero-point Energies -693.559604 Eh
Sum of electronic and thermal Energies -693.544317 Eh
Sum of electronic and thermal Enthalpies -693.543373 Eh
Sum of electronic and thermal Free Energies -693.604703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6473 1.8101 0.5713 2.0054

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8457 -95.1079 -98.3027 1.1496 2.6093 -4.1111

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